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Showing NP-Card for Dehydropinifolic acid (NP0338206)

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Record Information
Version2.0
Created at2024-09-11 14:20:00 UTC
Updated at2024-09-11 14:20:01 UTC
NP-MRD IDNP0338206
Secondary Accession NumbersNone
Natural Product Identification
Common NameDehydropinifolic acid
DescriptionDehydropinifolic acid is also known as dehydropinifolate. Based on a literature review very few articles have been published on Dehydropinifolic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338206 (Dehydropinifolic acid)


  Mrv2104 05262316522D          

 24 25  0  0  0  0            999 V2000
    2.1116    2.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931    2.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924    2.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    2.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924    1.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    1.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -0.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -1.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -0.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838    0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956   -0.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -1.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534   -1.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128   -1.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311   -2.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    1.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248   -1.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248    2.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  2  0  0  0  0
  1 24  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
Download

3D MOL for NP0338206 (Dehydropinifolic acid)

Download
3D SDF for NP0338206 (Dehydropinifolic acid)

  Mrv2104 05262316522D          

 24 25  0  0  0  0            999 V2000
    2.1116    2.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931    2.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924    2.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    2.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924    1.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    1.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -0.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -1.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -0.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838    0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956   -0.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -1.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534   -1.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128   -1.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311   -2.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    1.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248   -1.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248    2.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  2  0  0  0  0
  1 24  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0338206

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CCC1C(=C)CCC2C1(C)CCCC2(C)C(O)=O)=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C20H30O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h12,15-16H,2,5-11H2,1,3-4H3,(H,21,22)(H,23,24)/b13-12-

> <INCHI_KEY>
QYCOHMYDSOZCQD-SEYXRHQNNA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.456

> <EXACT_MASS>
334.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.021831343870026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3Z)-4-carboxy-3-methylbut-3-en-1-yl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid

> <JCHEM_LOGP>
4.671277583333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.093376355337652

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.459145102385889

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
93.63839999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3Z)-4-carboxy-3-methylbut-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338206 (Dehydropinifolic acid)
Download
PDB for NP0338206 (Dehydropinifolic acid)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       3.942   4.329   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.600   5.098   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.292   4.350   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.072   5.137   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.292   2.849   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.072   2.059   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.072   0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.236  -0.195   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.559   0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.236  -1.744   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.100  -2.516   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.436  -1.744   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.436  -0.215   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.436   1.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.770   0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.098  -0.215   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.098  -1.744   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.770  -2.516   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.780  -3.691   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.757  -3.691   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.231  -5.137   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.942   2.790   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.273  -3.421   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.273   5.101   0.000  0.00  0.00           O+0
CONECT    1    2   22   24                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13    7   12   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   12   17   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21   23                                                  
CONECT   21   20                                                            
CONECT   22    1                                                            
CONECT   23   20                                                            
CONECT   24    1                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

Download
3D PDB for NP0338206 (Dehydropinifolic acid)
Download
SMILES for NP0338206 (Dehydropinifolic acid)
C\C(CCC1C(=C)CCC2C1(C)CCCC2(C)C(O)=O)=C\C(O)=O
Download
INCHI for NP0338206 (Dehydropinifolic acid)
InChI=1/C20H30O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h12,15-16H,2,5-11H2,1,3-4H3,(H,21,22)(H,23,24)/b13-12-
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View in JSmol
Synonyms
ValueSource
DehydropinifolateGenerator
Chemical FormulaC20H30O4
Average Mass334.4560 Da
Monoisotopic Mass334.21441 Da
IUPAC Name5-[(3Z)-4-carboxy-3-methylbut-3-en-1-yl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid
Traditional Name5-[(3Z)-4-carboxy-3-methylbut-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylic acid
CAS Registry NumberNot Available
SMILES
C\C(CCC1C(=C)CCC2C1(C)CCCC2(C)C(O)=O)=C\C(O)=O
InChI Identifier
InChI=1/C20H30O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h12,15-16H,2,5-11H2,1,3-4H3,(H,21,22)(H,23,24)/b13-12-
InChI KeyQYCOHMYDSOZCQD-SEYXRHQNNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassDiterpenoids  
Direct ParentDiterpenoids  
Alternative Parents
Substituents
  • Labdane diterpenoid
    • 

  • Diterpenoid
    • 

  • Medium-chain fatty acid
    • 

  • Branched fatty acid
    • 

  • Methyl-branched fatty acid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Fatty acyl
    • 

  • Fatty acid
    • 

  • Unsaturated fatty acid
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.67ChemAxon
pKa (Strongest Acidic)4.46ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity93.64 m³·mol⁻¹ChemAxon
Polarizability37.02 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References